5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C16H14N4O2 — CID 90454612

IUPAC5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cccc(O)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C16H14N4O2/c1-9(2)13-14(10-4-3-5-12(21)6-10)19-15-11(7-17)8-18-20(15)16(13)22/h3-6,8-9,18,21H,1-2H3
InChIKeySHOIFFCICNZGRM-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.39
Rot. Bonds2

About 5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454612) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454612
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cccc(O)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C16H14N4O2/c1-9(2)13-14(10-4-3-5-12(21)6-10)19-15-11(7-17)8-18-20(15)16(13)22/h3-6,8-9,18,21H,1-2H3
InChIKeySHOIFFCICNZGRM-UHFFFAOYSA-N
XLogP2.39
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454612) is 5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2cccc(O)c2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is SHOIFFCICNZGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-9(2)13-14(10-4-3-5-12(21)6-10)19-15-11(7-17)8-18-20(15)16(13)22/h3-6,8-9,18,21H,1-2H3.
What are the key properties of 5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 294.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).